Theoretical assessment of Au32 nanocluster as tiopronin drug agent: DFT calculation and MD simulation; with solvent effect.

In recent years, significant attention has been directed toward the application of AuNPs due to their favorable interactions with biological systems and their comparatively low cytotoxicity relative to other metal-based platforms. In this research, we utilize DFT to investigate the interaction between a model Au32NC and tiopronin in both gas and aqueous phases. We present a comprehensive analysis of the structural properties, adsorption energies, and electronic characteristics of the resulting complexes, providing atomic-scale insights into the potential of Au32NCs as nanocarriers drugs. For the Au32NCs, the Lanl2DZ basis set was utilized, while the 6-31++G(d,p) basis set was applied to the tiopronin molecule. The most notable negative adsorption energies are recorded for Au32@ tiopronin, with values of -12.57, -10.38, and -11.16 kcal mol-1 in the gas phase, and -11.54, -7.04, and -3.57 kcal mol-1 in the aqueous environment, respectively. Moreover, AIMD simulations validate the thermal stability of the nanohybrid at 300K, with recovery time identified as a critical factor in drug delivery. The findings indicate that Au32@tiopronin, as a carrier, possesses favorable characteristics from both energetic and structural perspectives, positioning it as a promising candidate for targeted drug delivery applications. This computational study offers valuable insights into the design and development of Au32 nanocarriers for therapeutic agents aimed at assisting rheumatoid arthritis patients in minimizing side effects and enhancing the efficacy of the tiopronin drug.